3-Hydroxy-3-Methyl-5-Oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S)-5-Hydroxy-6,8-Dimethyl-4-Oxo-2-Phenylchroman-7-Yl]Oxyoxan-2-Yl]Methoxy]Pentanoic Acid
[CAS# 161161-69-9]

Identification

• Name: 3-Hydroxy-3-Methyl-5-Oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S)-5-Hydroxy-6,8-Dimethyl-4-Oxo-2-Phenylchroman-7-Yl]Oxyoxan-2-Yl]Methoxy]Pentanoic Acid
• Synonyms: 3-Hydroxy-3-Methyl-5-Oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S)-5-Hydroxy-6,8-Dimethyl-4-Oxo-2-Phenyl-Chroman-7-Yl]Oxy-Tetrahydropyran-2-Yl]Methoxy]Pentanoic Acid; 3-Hydroxy-3-Methyl-5-Oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(2S)-5-Hydroxy-6,8-Dimethyl-4-Oxo-2-Phenyl-7-Chromanyl]Oxy]-2-Tetrahydropyranyl]Methoxy]Pentanoic Acid; 3-Hydroxy-5-Keto-3-Methyl-5-[[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S)-5-Hydroxy-4-Keto-6,8-Dimethyl-2-Phenyl-Chroman-7-Yl]Oxy-Tetrahydropyran-2-Yl]Methoxy]Valeric Acid
• Molecular Formula: C₂₉H₃₄O₁₃
• Molecular Weight: 590.58
• CAS Registry Number: 161161-69-9
• SMILES: [C@H]4(OC1=C(C3=C(C(=C1C)O)C(C[C@@H](C2=CC=CC=C2)O3)=O)C)[C@@H]([C@@H](O)[C@@H]([C@H](O4)COC(CC(CC(=O)O)(O)C)=O)O)O
• InChI: 1S/C29H34O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-8,17-18,23-25,28,34-38H,9-12H2,1-3H3,(H,31,32)/t17-,18+,23+,24-,25+,28-,29?/m0/s1
• InChIKey: GFQPYMAACFELLT-IZPXHLOXSA-N

Properties

• Density: 1.465g/cm³ (Cal.)
• Boiling point: 898.494°C at 760 mmHg (Cal.)
• Flash point: 294.068°C (Cal.)